CID 21669911

5-o-beta-d-mycaminosyltylactone(1+)

Structural Information

Molecular Formula
C31H53NO8
SMILES
CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C)O)CC)C)/C)C
InChI
InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
InChIKey
BMKVJAXXBOWJEE-BPFVPZITSA-N
Compound name
(4R,5S,6S,7S,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

3
Patents

567.37714 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.38442 236.5
[M+Na]+ 590.36636 243.0
[M+NH4]+ 585.41096 236.8
[M+K]+ 606.34030 240.8
[M-H]- 566.36986 240.9
[M+Na-2H]- 588.35181 233.0
[M]+ 567.37659 237.8
[M]- 567.37769 237.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe